N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide

C21H18N4O3S2 — CID 4893669

IUPACN-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1cccc2nonc12)N1C(=O)C(=Cc2ccccc2)SC1=S
InChIInChI=1S/C21H18N4O3S2/c1-12(2)18(19(26)22-14-9-6-10-15-17(14)24-28-23-15)25-20(27)16(30-21(25)29)11-13-7-4-3-5-8-13/h3-12,18H,1-2H3,(H,22,26)
InChIKeyGBDBFLAWQIONIT-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.09
Rot. Bonds5

About N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide

N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide (PubChem CID 4893669) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide
PubChem CID4893669
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1cccc2nonc12)N1C(=O)C(=Cc2ccccc2)SC1=S
InChIInChI=1S/C21H18N4O3S2/c1-12(2)18(19(26)22-14-9-6-10-15-17(14)24-28-23-15)25-20(27)16(30-21(25)29)11-13-7-4-3-5-8-13/h3-12,18H,1-2H3,(H,22,26)
InChIKeyGBDBFLAWQIONIT-UHFFFAOYSA-N
XLogP4.09
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4893917
N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4901335
N-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6237286
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 16631290
N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4897890
2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid
CID 4912656
N-(2,1,3-benzoxadiazol-4-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 56730821
N-(2-methylphenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631307
N-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6227086
N-(2,1,3-benzoxadiazol-4-yl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4974042
3-methyl-2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3847095
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)propanamide
CID 16631382

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide (CID 4893669) is N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide is CC(C)C(C(=O)Nc1cccc2nonc12)N1C(=O)C(=Cc2ccccc2)SC1=S.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide?
The InChIKey is GBDBFLAWQIONIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-12(2)18(19(26)22-14-9-6-10-15-17(14)24-28-23-15)25-20(27)16(30-21(25)29)11-13-7-4-3-5-8-13/h3-12,18H,1-2H3,(H,22,26).
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide?
N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide has a molecular weight of 438.53 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide is sourced from PubChem (CID 4893669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).